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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-05-24 12:34:35
- jingslaw
- Member
- Registered: 2019-12-24
- Posts: 3
Does ECP file have any AIMP embedding potential for "S" element?
Recently, my group researches about the energy levels of a doping Mn ion in CsSO4 crystal. So I have to build a large molecule with a shell represented by full-ion AIMP.
However, I can not find any AIMP embedding potential for "S" element, such like "/S.EMB-AIMP.XXX.0s.0s.ECP.XXsulfate.", in ECP file.
In this situation, what AIMP should I choose as an approximation? OR I have to build an AIMP for CsSO4 crystal first (but I am not familliar to this part)?
I will be really grateful if someone could give me some advices. Thank you very much!
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#2 2023-06-07 20:21:24
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 129
Re: Does ECP file have any AIMP embedding potential for "S" element?
The question is a bit 'strange'. AIMPs are made for a particular structure, not for an atom.
check https://www.molcas.org/SCEPIC/ to learn how to construct AIMPs
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